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IBS-ZINC06661358

 MMsINC code: MMs01961797
Type: Ionized
Formula: C18H28N3O5S+
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)C(=O)NCCC[NH+](C)C
InChI:   InChI=1/C18H27N3O5S/c1-18(2)9-11-12(10-26-18)27-16(13(11)17(24)25-5)20-15(23)14(22)19-7-6-8-21(3)4/h6-10H2,1-5H3,(H,19,22)(H,20,23)/p+1

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Potential Energy
Epot(MMFF94)=58.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.504 g/mol  logS: -3.28896  SlogP: 0.24167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419745  Sterimol/B1: 3.7182  Sterimol/B2: 3.91287  Sterimol/B3: 4.65059
  Sterimol/B4: 6.23963  Sterimol/L: 20.8334 
 
 Surface and Volume Properties
  Accessible surface: 696.637  Positive charged surface: 551.205  Negative charged surface: 145.431  Volume: 375.375
  Hydrophobic surface: 471.096  Hydrophilic surface: 225.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01961796
IBS-ZINC06661358